4-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4H-chromene-2-carboxamide

• ChemBase编号: 659696
• 分子式: C17H16N2O3S
• 平均质量: 328.38554
• 单一同位素质量: 328.08816338
• SMILES: c1(cc(=O)c2c(o1)cccc2)C(=O)NCc1nc(sc1)CCC
• Canonical SMILES: CCCc1scc(n1)CNC(=O)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C17H16N2O3S/c1-2-5-16-19-11(10-23-16)9-18-17(21)15-8-13(20)12-6-3-4-7-14(12)22-15/h3-4,6-8,10H,2,5,9H2,1H3,(H,18,21)
• InChIKey: DSRPEJKPRYYLSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4H-chromene-2-carboxamide
• IUPAC传统名: 4-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]chromene-2-carboxamide
• 别名: 4-oxo-N-[(2-propyl-1,3-thiazol-4-yl)methyl]-4H-chromene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.427825
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4460108
• LogD (pH = 7.4): 2.4467347
• Log P: 2.4467475
• 摩尔折射率: 88.2797 cm^3
• 极化性: 33.341694 Å^3
• 极化表面积: 68.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.91
• LOG S: -3.23
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 5